Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

Bhaskaran-Nair, Kiran; Brabec, Jiri; Apra, Edoardo; van Dam, Hubertus JJ; Pittner, Jiri; Kowalski, Karol

doi:10.1063/1.4747698

Title: Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

Journal Article · Fri Sep 07 00:00:00 EDT 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4747698· OSTI ID:1051176

Bhaskaran-Nair, Kiran; Brabec, Jiri; Apra, Edoardo; van Dam, Hubertus JJ; Pittner, Jiri; Kowalski, Karol

In this paper we discuss the performance of the non-iterative State-Specific Mul- tireference Coupled Cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with the exact full configuration interaction results (FCI) for small systems (H2O, N2, and Be3). For larger systems (naphthyne isomers and -carotene), the non-iterative BW-MRCCSD(T) and Mk-MRCCSD(T) methods are compared against the results obtained with the single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of pro- cessor groups.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1051176

Report Number(s):: PNNL-SA-88195; JCPSA6; 44892; TRN: US201218%%1281

Journal Information:: Journal of Chemical Physics, Vol. 137, Issue 9; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Title: Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

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